benzene;ethane;isocyanatobenzene;propane;toluene

C42H69NO — CID 163539879

IUPACbenzene;ethane;isocyanatobenzene;propane;toluene
SMILESCC.CC.CC.CCC.CCC.CCC.Cc1ccccc1.Cc1ccccc1.O=C=Nc1ccccc1.c1ccccc1
InChIInChI=1S/C7H5NO.2C7H8.C6H6.3C3H8.3C2H6/c9-6-8-7-4-2-1-3-5-7;2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;3*1-3-2;3*1-2/h1-5H;2*2-6H,1H3;1-6H;3*3H2,1-2H3;3*1-2H3
InChIKeyFAEYOZBZQDQTTJ-UHFFFAOYSA-N
MW604.02 g/mol
LogP14.66
Rot. Bonds1

About benzene;ethane;isocyanatobenzene;propane;toluene

benzene;ethane;isocyanatobenzene;propane;toluene (PubChem CID 163539879) has the molecular formula C42H69NO and a molecular weight of 604.02 g/mol. Its IUPAC name is benzene;ethane;isocyanatobenzene;propane;toluene.

Molecular Properties

Compound Namebenzene;ethane;isocyanatobenzene;propane;toluene
PubChem CID163539879
Molecular FormulaC42H69NO
Molecular Weight604.02 g/mol
Exact Mass603.54
IUPAC Namebenzene;ethane;isocyanatobenzene;propane;toluene
SMILESCC.CC.CC.CCC.CCC.CCC.Cc1ccccc1.Cc1ccccc1.O=C=Nc1ccccc1.c1ccccc1
InChIInChI=1S/C7H5NO.2C7H8.C6H6.3C3H8.3C2H6/c9-6-8-7-4-2-1-3-5-7;2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;3*1-3-2;3*1-2/h1-5H;2*2-6H,1H3;1-6H;3*3H2,1-2H3;3*1-2H3
InChIKeyFAEYOZBZQDQTTJ-UHFFFAOYSA-N
XLogP14.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.02
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

benzene;ethane;isocyanatobenzene;propane
CID 158706801
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
(15N)isocyanatobenzene
CID 71309417
isocyanatobenzene;methylsulfanylmethane
CID 160823908
ethane;propane;toluene
CID 91304114
ethane;propane;toluene
CID 54475116
benzene;ethane;propane;toluene
CID 161363335
benzene;propane;toluene
CID 91053661
propane;toluene
CID 91364516
propane;toluene
CID 91263172
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;isocyanatobenzene;propane;toluene?
The IUPAC name of benzene;ethane;isocyanatobenzene;propane;toluene (CID 163539879) is benzene;ethane;isocyanatobenzene;propane;toluene.
What is the SMILES notation for benzene;ethane;isocyanatobenzene;propane;toluene?
The canonical SMILES for benzene;ethane;isocyanatobenzene;propane;toluene is CC.CC.CC.CCC.CCC.CCC.Cc1ccccc1.Cc1ccccc1.O=C=Nc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;isocyanatobenzene;propane;toluene?
The InChIKey is FAEYOZBZQDQTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.2C7H8.C6H6.3C3H8.3C2H6/c9-6-8-7-4-2-1-3-5-7;2*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;3*1-3-2;3*1-2/h1-5H;2*2-6H,1H3;1-6H;3*3H2,1-2H3;3*1-2H3.
What are the key properties of benzene;ethane;isocyanatobenzene;propane;toluene?
benzene;ethane;isocyanatobenzene;propane;toluene has a molecular weight of 604.02 g/mol, XLogP of 14.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;isocyanatobenzene;propane;toluene is sourced from PubChem (CID 163539879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).